3-chloro-5,7-difluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline

C14H13ClF2N2O2S — CID 156538855

IUPAC3-chloro-5,7-difluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline
SMILESCS(=O)(=O)CC1CN(c2c(F)cc(F)c3cc(Cl)ncc23)C1
InChIInChI=1S/C14H13ClF2N2O2S/c1-22(20,21)7-8-5-19(6-8)14-10-4-18-13(15)2-9(10)11(16)3-12(14)17/h2-4,8H,5-7H2,1H3
InChIKeyVIHXFTAOVNAFMJ-UHFFFAOYSA-N
MW346.79 g/mol
LogP2.65
Rot. Bonds3

About 3-chloro-5,7-difluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline

3-chloro-5,7-difluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline (PubChem CID 156538855) has the molecular formula C14H13ClF2N2O2S and a molecular weight of 346.79 g/mol. Its IUPAC name is 3-chloro-5,7-difluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline.

Molecular Properties

Compound Name3-chloro-5,7-difluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline
PubChem CID156538855
Molecular FormulaC14H13ClF2N2O2S
Molecular Weight346.79 g/mol
Exact Mass346.04
IUPAC Name3-chloro-5,7-difluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline
SMILESCS(=O)(=O)CC1CN(c2c(F)cc(F)c3cc(Cl)ncc23)C1
InChIInChI=1S/C14H13ClF2N2O2S/c1-22(20,21)7-8-5-19(6-8)14-10-4-18-13(15)2-9(10)11(16)3-12(14)17/h2-4,8H,5-7H2,1H3
InChIKeyVIHXFTAOVNAFMJ-UHFFFAOYSA-N
XLogP2.65
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-chloro-5,7-difluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,7-difluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline?
The IUPAC name of 3-chloro-5,7-difluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline (CID 156538855) is 3-chloro-5,7-difluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline.
What is the SMILES notation for 3-chloro-5,7-difluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline?
The canonical SMILES for 3-chloro-5,7-difluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline is CS(=O)(=O)CC1CN(c2c(F)cc(F)c3cc(Cl)ncc23)C1.
What is the InChIKey of 3-chloro-5,7-difluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline?
The InChIKey is VIHXFTAOVNAFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N2O2S/c1-22(20,21)7-8-5-19(6-8)14-10-4-18-13(15)2-9(10)11(16)3-12(14)17/h2-4,8H,5-7H2,1H3.
What are the key properties of 3-chloro-5,7-difluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline?
3-chloro-5,7-difluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline has a molecular weight of 346.79 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,7-difluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline is sourced from PubChem (CID 156538855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).